SEQ2FUN

BioLiP

PDB CCD ID: A1JV9
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F2 N6 O2
InChI: InChI=1S/C20H18F2N6O2/c21-7-3-12-16(27-28-17(12)23-5-7)19-24-6-13(22)18(26-19)25-15-9-2-1-8(10-4-11(9)10)14(15)20(29)30/h3,5-6,8-11,14-15H,1-2,4H2,(H,29,30)(H,23,27,28)(H,24,25,26)/t8-,9+,10-,11+,14-,15-/m0/s1
InChIKey: HJLVGSXDXOCNGR-RKRFWMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1[C@H]2CC[C@H]([C@H]3C[C@@H]23)[C@@H]1Nc4nc(ncc4F)c5n[nH]c6ncc(F)cc56
CACTVS 3.385OC(=O)[CH]1[CH]2CC[CH]([CH]3C[CH]23)[CH]1Nc4nc(ncc4F)c5n[nH]c6ncc(F)cc56
OpenEye OEToolkits 2.0.7c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)N[C@H]4[C@@H]5CC[C@H]([C@@H]4C(=O)O)[C@H]6[C@@H]5C6)F)F
OpenEye OEToolkits 2.0.7c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)C6C5C6)F)F
Name:(1~{R},2~{S},4~{R},5~{S},6~{S},7~{S})-7-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.0^{2,4}]nonane-6-carboxylic acid;
CRA_7806
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).